[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfonyloxan-2-yl]methyl acetate

C16H23NO12S — CID 44568239

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfonyloxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfonyloxan-2-yl]methyl acetate (PubChem CID 44568239) has the molecular formula C16H23NO12S and a molecular weight of 453.42 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfonyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfonyloxan-2-yl]methyl acetate
• PubChem CID: 44568239
• Molecular Formula: C16H23NO12S
• Molecular Weight: 453.42 g/mol
• Exact Mass: 453.09
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfonyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)CC(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C16H23NO12S/c1-7(18)25-5-11-13(26-8(2)19)14(27-9(3)20)15(28-10(4)21)16(29-11)30(23,24)6-12(17)22/h11,13-16H,5-6H2,1-4H3,(H2,17,22)/t11-,13+,14+,15-,16+/m1/s1
• InChIKey: WQTSKSYGQJYDPF-CHUNWDLHSA-N
• XLogP: -2.03
• TPSA: 191.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.42
LogP ≤ 5	-2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfonyloxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfonyloxan-2-yl]methyl acetate (CID 44568239) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfonyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfonyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfonyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)CC(N)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfonyloxan-2-yl]methyl acetate?

The InChIKey is WQTSKSYGQJYDPF-CHUNWDLHSA-N. The full InChI is InChI=1S/C16H23NO12S/c1-7(18)25-5-11-13(26-8(2)19)14(27-9(3)20)15(28-10(4)21)16(29-11)30(23,24)6-12(17)22/h11,13-16H,5-6H2,1-4H3,(H2,17,22)/t11-,13+,14+,15-,16+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfonyloxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfonyloxan-2-yl]methyl acetate has a molecular weight of 453.42 g/mol, XLogP of -2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfonyloxan-2-yl]methyl acetate is sourced from PubChem (CID 44568239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).